1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine

C12H16BrF2NS — CID 114225848

IUPAC1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine
SMILESNC(CC1CCCC(F)(F)C1)c1csc(Br)c1
InChIInChI=1S/C12H16BrF2NS/c13-11-5-9(7-17-11)10(16)4-8-2-1-3-12(14,15)6-8/h5,7-8,10H,1-4,6,16H2
InChIKeyZVTDRJYHZYELAG-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.73
Rot. Bonds3

About 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine

1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine (PubChem CID 114225848) has the molecular formula C12H16BrF2NS and a molecular weight of 324.23 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine
PubChem CID114225848
Molecular FormulaC12H16BrF2NS
Molecular Weight324.23 g/mol
Exact Mass323.02
IUPAC Name1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine
SMILESNC(CC1CCCC(F)(F)C1)c1csc(Br)c1
InChIInChI=1S/C12H16BrF2NS/c13-11-5-9(7-17-11)10(16)4-8-2-1-3-12(14,15)6-8/h5,7-8,10H,1-4,6,16H2
InChIKeyZVTDRJYHZYELAG-UHFFFAOYSA-N
XLogP4.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromothiophen-3-yl)-2-cyclobutylethanamine
CID 105151667
1-(5-bromothiophen-3-yl)-2-(oxan-4-yl)ethanamine
CID 105138713
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol
CID 114225917
2-cyclopentyl-1-(5-iodothiophen-3-yl)ethanamine
CID 115847501
2-(3,3-difluorocyclohexyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 114225872
1-(4-chloro-3-fluorophenyl)-2-(3,3-difluorocyclopentyl)ethanamine
CID 114225791
1-(5-bromothiophen-3-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 105107044
2-cyclopropyl-1-(5-methylthiophen-3-yl)ethanamine
CID 55294440
3-(2-chloro-3-methylbutyl)-1,1-difluorocyclohexane
CID 130487710
2-(3,3-difluorocyclohexyl)-1-(1-methoxycyclobutyl)ethanamine
CID 114224934
1-[(5-bromothiophen-3-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 112739876
(R)-(5-bromothiophen-3-yl)-cyclopropylmethanamine
CID 130714035

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine?
The IUPAC name of 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine (CID 114225848) is 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine is NC(CC1CCCC(F)(F)C1)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine?
The InChIKey is ZVTDRJYHZYELAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NS/c13-11-5-9(7-17-11)10(16)4-8-2-1-3-12(14,15)6-8/h5,7-8,10H,1-4,6,16H2.
What are the key properties of 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine?
1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine has a molecular weight of 324.23 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanamine is sourced from PubChem (CID 114225848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).